8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C25H33N5O2S — CID 118727924

IUPAC8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccncc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C25H33N5O2S/c1-25(2)16-20-21(17-26)24(33-15-6-19-4-7-27-8-5-19)28-23(22(20)18-32-25)30-11-9-29(10-12-30)13-14-31-3/h4-5,7-8H,6,9-16,18H2,1-3H3
InChIKeyDDHLWRZBLPPPIP-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.30
Rot. Bonds8

About 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 118727924) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID118727924
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccncc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C25H33N5O2S/c1-25(2)16-20-21(17-26)24(33-15-6-19-4-7-27-8-5-19)28-23(22(20)18-32-25)30-11-9-29(10-12-30)13-14-31-3/h4-5,7-8H,6,9-16,18H2,1-3H3
InChIKeyDDHLWRZBLPPPIP-UHFFFAOYSA-N
XLogP3.30
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 118727924) is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccncc3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DDHLWRZBLPPPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-25(2)16-20-21(17-26)24(33-15-6-19-4-7-27-8-5-19)28-23(22(20)18-32-25)30-11-9-29(10-12-30)13-14-31-3/h4-5,7-8H,6,9-16,18H2,1-3H3.
What are the key properties of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 467.64 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-4-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 118727924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).